502272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 22 22 22 24 24 24 12 18 14 22 16 34 19 41 20 21 42 21 13 20 30 15 23 23 43 44 23 45 46 13 14 25 15 26 16 27 17 28 19 29 18 31 21 32 33 24 35 36 37 38 39 40 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 12 1 14 13 25 2 1 13 8 12 15 26 1 1 14 2 12 16 27 1 1 15 9 17 13 28 2 1 16 3 14 19 29 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.2589 1.6246 3.6058 4.8888 -2.5984 2.2176 0.2433 -1.1064 -2.8112 -3.9856 -5.086 0.8138 -0.6455 1.7941 -1.5599 3.2523 -0.9193 0.3783 3.5128 -2.0466 0.9037 2.5042 -3.8749 -2.3645 0.878 -0.7198 1.5374 -1.7285 3.9491 -0.7673 -1.5521 2.946 3.2803 3.4005 3.5038 2.5468 2.113 -2.9002 -2.9916 -1.4441 5.0283 2.6071 -3.1948 -4.8858 -5.9327 -5.1655 0.9037 -1.5648 0.1225 -0.4394 -2.5027 3.2071 4.3129 -1.8825 0.4329 1.4448 0.8482 -0.3252 -0.6461 -1.4006 0.5143 -1.0585 1.8443 1.9529 -0.7714 -2.705 3.2895 -2.5529 0.8883 -3.9124 -0.2145 -0.7453 -2.347 0.4072 -1.8397 -2.1186 2.7243 0.0934 -1.6436 -0.0295 -2.1467 -3.4399 -2.8647 -4.65 -3.6124 -4.37 -0.2708 4.0859 1.5966 1.7602 1.1998 0.4651 0.2362 1.5026 0.4968 -1.8754 1.0929 0.7246 0.3936 -0.5832 0.344 -1.4909 0.4139 -0.3683 0.0094 0.0974 -0.4214 -0.2321 -0.1727 0.1445 -1.7091 0.0144 0.4266 2.0185 -0.236 -0.8263 -1.4586 1.1017 -0.3962 -1.5002 0.0872 -1.5115 -0.2513 -2.0644 -2.3273 1.4344 2.1951 1.3779 2.992 -0.2225 -1.6702 -1.2004 -2.8229 0.9203 -2.1051 -1.8367 -0.0195 1.3496 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0007AA0000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.529 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.29 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10759866 29 17822861853273533462 10967382 1 18339356370784191337 1100329 8 18410570708102077536 11578080 2 17129570513429247819 11680986 33 18270682094421541265 12507560 14 18265883667080336331 12553582 1 18340762637624198141 12788726 201 18123753058595408160 13140716 1 18266446792832505120 13149001 5 18340195367202845685 13538477 17 18261107427118929534 14022347 108 18341057298293010238 14178342 30 18052519256322681089 14223421 5 18051129495320989135 14790565 3 18196387926208445537 15475509 8 17700721483168495397 16752209 62 18051125891748417372 16945 1 18410004403926897328 19319366 153 17967821513577162866 19591789 44 18196091032467167855 20028762 73 18130783478537776543 20510252 161 17982726377233532072 20600515 1 18200576034754076946 20642791 105 17612860509910192432 20691752 17 17459177659322210756 20905425 154 17909269422451830950 21285901 2 17558844883528406972 21421861 104 18046612680322388299 229495 10 17241314760006120742 2334 1 18049439537079782856 23558518 356 18047468117347641347 23559900 14 18342463621611306830 23566358 2 18196644323060077455 266924 87 17762888162960965285 2748010 2 18267861868433761508 34934 24 18409726257692376346 350125 39 18122345950047325921 352729 6 17543904607676679520 4340502 62 16371306432252782643 589210 1 18194393618600254259 59755656 215 17906730663003963892 7832392 63 18412541037292177882 81228 2 17985832531989197376 9709674 26 18197773508754135903 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 432.9 7.17 4.61 1.34 1.49 1.34 0.04 -1.01 1.97 1.07 -0.94 -1.24 -0.74 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 881.294 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 11 4 9 6 12 3 5 8 10 13 7 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 -0.85 11 -0.85 12 0.28 13 0.3 14 0.28 15 0.38 16 0.28 17 -0.29 18 0.09 19 0.28 2 -0.56 20 0.57 21 0.71 22 0.28 23 0.55 24 0.06 3 -0.68 30 0.37 31 0.15 34 0.4 4 -0.68 41 0.4 42 0.5 43 0.4 44 0.4 45 0.4 46 0.4 5 -0.57 6 -0.65 7 -0.57 8 -0.73 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 6 7 21 anion 4 9 10 11 23 cation 6 1 12 13 15 17 18 rings 24 5 5 0 0 0 0 0 1 4